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== User details == | |||
The scratch directory to use is /scratch/usergroup/username (/gpfs/scratch/usergroup/username is available but jobs will run slower) | |||
usergroup is usually the first six characters of your username. | |||
This can be easily checked by ls'ing the /scratch directory | |||
== Queues == | |||
"[https://computing.llnl.gov/linux/slurm/ Slurm] + [http://www.clusterresources.com/pages/products/moab-cluster-suite.php MOAB]" (essential information collected from the User's Guide) | |||
% '''mnsubmit <job_script>''' | |||
submits a “job script” to the queue system (see below a script example). | |||
% '''mnq''' | |||
shows all the jobs submitted. | |||
% '''mncancel <job_id>''' | |||
remove his/her job from the queue system, canceling the execution of the processes, if they were | |||
already running. | |||
% '''checkjob <job_id>''' | |||
obtains detailed information about a specific job, including the assigned nodes and the possible | |||
reasons preventing the job from running. | |||
% '''mnstart <job_id>''' | |||
shows information about the estimated time for the specified job to be executed. | |||
== Available Programs == | |||
[http://aliga.iciq.es/wiki/index.php/NWCHEM NWChem] | |||
[http://aliga.iciq.es/wiki/index.php/DL_POLY_2 DLPOLY 2] | |||
DLPOLY | |||
Scale fine up to 64-128 CPUs. | |||
== Submission script == | |||
#!/bin/bash | |||
# @ job_name = job | |||
# @ initialdir = . | |||
# @ output = OUTPUT/mpi_%j.out | |||
# @ error = OUTPUT/mpi_%j.err | |||
# @ total_tasks = 64 | |||
# @ wall_clock_limit = 12:00:00 | |||
srun /gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem job.nw >& job.out | |||
Revision as of 17:07, 25 February 2008
User details
The scratch directory to use is /scratch/usergroup/username (/gpfs/scratch/usergroup/username is available but jobs will run slower)
usergroup is usually the first six characters of your username. This can be easily checked by ls'ing the /scratch directory
Queues
"Slurm + MOAB" (essential information collected from the User's Guide)
% mnsubmit <job_script>
submits a “job script” to the queue system (see below a script example).
% mnq
shows all the jobs submitted.
% mncancel <job_id>
remove his/her job from the queue system, canceling the execution of the processes, if they were already running.
% checkjob <job_id>
obtains detailed information about a specific job, including the assigned nodes and the possible reasons preventing the job from running.
% mnstart <job_id>
shows information about the estimated time for the specified job to be executed.
Available Programs
DLPOLY Scale fine up to 64-128 CPUs.
Submission script
#!/bin/bash # @ job_name = job # @ initialdir = . # @ output = OUTPUT/mpi_%j.out # @ error = OUTPUT/mpi_%j.err # @ total_tasks = 64 # @ wall_clock_limit = 12:00:00 srun /gpfs/apps/NWCHEM/bin/LINUX64_POWERPC/nwchem job.nw >& job.out